check your k-list check if the three integers defining the k-points and the multiplier are well separated in some cases one has problems with the formatted output in the k-list when using large number of k-points
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peram sreenivasa reddy [peramsreeni...@gmail.com] Gesendet: Donnerstag, 10. November 2016 15:29 An: XCrySDen mailing list; tone.kok...@ijs.si; A Mailing list for WIEN2k users Betreff: [Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures Dear Wien2k and XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem. Is there any maximum limit of k-points usage for different structures? If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. Please suggest a solution. Thanking you. -- P.V.SREENIVASA REDDY Research Scholar Department of Physics Indian Institute of Technology Hyderabad _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
